(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C37H45Cl2N5O3 — CID 57391387

IUPAC(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCC[C@H](NC)C(=O)N[C@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cc(Cl)cc(Cl)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H45Cl2N5O3/c1-3-31(40-2)35(45)43-34-27(18-19-41-23-24-20-28(38)22-29(39)21-24)14-15-30-16-17-32(44(30)37(34)47)36(46)42-33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,20-22,27,30-34,40-41H,3,14-19,23H2,1-2H3,(H,42,46)(H,43,45)/t27-,30+,31+,32+,34-/m1/s1
InChIKeyVMZLJSJMQIJQNE-PYUXOMJBSA-N
MW678.71 g/mol
LogP5.63
Rot. Bonds13

About (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 57391387) has the molecular formula C37H45Cl2N5O3 and a molecular weight of 678.71 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID57391387
Molecular FormulaC37H45Cl2N5O3
Molecular Weight678.71 g/mol
Exact Mass677.29
IUPAC Name(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCC[C@H](NC)C(=O)N[C@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cc(Cl)cc(Cl)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H45Cl2N5O3/c1-3-31(40-2)35(45)43-34-27(18-19-41-23-24-20-28(38)22-29(39)21-24)14-15-30-16-17-32(44(30)37(34)47)36(46)42-33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,20-22,27,30-34,40-41H,3,14-19,23H2,1-2H3,(H,42,46)(H,43,45)/t27-,30+,31+,32+,34-/m1/s1
InChIKeyVMZLJSJMQIJQNE-PYUXOMJBSA-N
XLogP5.63
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.71
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 57391387) is (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](NC)C(=O)N[C@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1cc(Cl)cc(Cl)c1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is VMZLJSJMQIJQNE-PYUXOMJBSA-N. The full InChI is InChI=1S/C37H45Cl2N5O3/c1-3-31(40-2)35(45)43-34-27(18-19-41-23-24-20-28(38)22-29(39)21-24)14-15-30-16-17-32(44(30)37(34)47)36(46)42-33(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,20-22,27,30-34,40-41H,3,14-19,23H2,1-2H3,(H,42,46)(H,43,45)/t27-,30+,31+,32+,34-/m1/s1.
What are the key properties of (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
(3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 678.71 g/mol, XLogP of 5.63, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9aS)-N-benzhydryl-7-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 57391387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).